9O4L

Crystal structure of Human p38 alpha MAPK in Complex with MW01-8 -066WH

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	65.592, 74.805, 77.887
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.950 - 2.270
R-factor	0.1925
Rwork	0.190
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.552
Data scaling software	Aimless (0.8.2)
Phasing software	REFMAC (5.8.0425)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.950	2.390
High resolution limit [Å]	2.270	2.270
Rmerge	0.070	0.724
Rmeas	0.075	0.781
Rpim	0.027	0.289
Total number of observations	131346	18691
Number of reflections	17743	2615
<I/σ(I)>	18.2	2.8
Completeness [%]	96.5
Redundancy	7.4	7.1
CC(1/2)	0.999	0.796

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	0.075M Ammonium Acetate, 0.1M BisTris (pH 5.5), 16% PEG 10000